2,5-dimethylbenzaldehyde

• ChemBase ID: 149080
• Molecular Formular: C9H10O
• Molecular Mass: 134.1751
• Monoisotopic Mass: 134.07316494
• SMILES: Cc1ccc(c(c1)C=O)C
• Canonical SMILES: O=Cc1cc(C)ccc1C
• InChI: InChI=1S/C9H10O/c1-7-3-4-8(2)9(5-7)6-10/h3-6H,1-2H3
• InChIKey: SMUVABOERCFKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzaldehyde
• IUPAC Traditional name: benzaldehyde, 2,5-dimethyl-
• Synonyms: 2,5-Dimethylbenzaldehyde; 2,5-二甲基苯甲醛

Database IDs

• CAS Number: 5779-94-2
• EC Number: 227-303-2
• MDL Number: MFCD00003342
• Beilstein Number: 1927303
• PubChem SID: 162243248; 24849087
• PubChem CID: 22015

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.712591
• LogD (pH = 7.4): 2.712591
• Log P: 2.712591
• Molar Refractivity: 42.7244 cm^3
• Polarizability: 15.7608595 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104.5-106.5 °C/14 mmHg(lit.); 104-106°C/14mm
• Flash Point: 190.4 °F; 87°C(188°F); 88 °C
• Density: 0.95 g/mL at 25 °C(lit.); 0.950
• Refractive Index: 1.5440; n20/D 1.544(lit.)

Safety Information

• Storage Warning: Air Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%; 99%
• Linear Formula: (CH3)2C6H3CHO

DETAILS

Sigma Aldrich - 151068

Packaging
5, 25 g in glass bottle